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Dear prof. Marks,<br>
<br>
I reduced the Rkmax to 2.5 , and now calculation is going well. Many
thanks for the help! <br>
<br>
best regards,<br>
<br>
Yang Ding<br>
<br>
On 4/28/2011 11:49 PM, Laurence Marks wrote:
<blockquote
cite="mid:BANLkTi=6nxE4a1iKpFEZ=Zuu0=OV_WBPuw@mail.gmail.com"
type="cite">
<p>The size/plane waves scales as Rkmax/min(rmt) so with hydrogen
of 0.5 rmt 2.5 or so is fine. Look in the faq about hydrogen.</p>
<div class="gmail_quote">On Apr 28, 2011 11:20 PM, "Yang Ding"
<<a moz-do-not-send="true" href="mailto:yangding@aps.anl.gov">yangding@aps.anl.gov</a>>
wrote:<br type="attribution">
> Dear Professor Marks,<br>
> <br>
> Many thanks for your quick reply. I used default RKMAX 7.0
in <br>
> calculations. I have read the FAQ on the wien2k web page,
but I still <br>
> have not found the clues.<br>
> What confused me is that the workstation has 24 GB memory,
but why <br>
> still not enough for the calculations? Would you please
educate me a <br>
> bit on how to increase the memory?<br>
> <br>
> I will try RKMAX as 2.5 and increase the RMT of C as you
suggested.<br>
> <br>
> Thanks again,<br>
> Yang<br>
> <br>
> On 4/28/2011 10:07 PM, Laurence Marks wrote:<br>
>> Almost certainly it is what it implies -- there is not
enough memory<br>
>> for the calculation to run. Did you run with a small
RKMAX, e.g. 2.5?<br>
>> (Check the FAQ).<br>
>><br>
>> N.B., you may need to use .lcore or increase the RMT of
the C<br>
>> otherwise you lose some of the C 1s core electrons.<br>
>><br>
>> 2011/4/28<<a moz-do-not-send="true"
href="mailto:yangding@aps.anl.gov">yangding@aps.anl.gov</a>>:<br>
>>> Dear WIEN users,<br>
>>><br>
>>> I am using WIEN10.1 to calculate the CO(C5H5)2
(structure file is attached). However, I always got error
message during lapw1 process. There is no detailed error
information in the lapw1.error file except for "Error in LAPW1".
The Dayfile and STDOUT messages are listed as following. I will
appreciate if you could provide any clue on this problem.<br>
>>><br>
>>> regards,<br>
>>> Yang Ding<br>
>>><br>
>>>
----------------------------------------------------------------------<br>
>>> System:<br>
>>> Hardware: HP Z800 workstation (Intel XEON)<br>
>>> OS: Fedora 11:0<br>
>>> RAM: 24 GB<br>
>>> Virtual memory: 32 GB<br>
>>><br>
>>> Dimension parameters:<br>
>>> NMATMAX = 150000<br>
>>> NUME = 50000<br>
>>><br>
>>>
----------------------------------------------------------------------<br>
>>> Dayfile:<br>
>>><br>
>>><br>
>>> start (Thu Apr 28 18:54:43 CDT 2011) with lapw0
(1/99 to go)<br>
>>><br>
>>> cycle 1 (Thu Apr 28 18:54:43 CDT 2011) (1/99 to go)<br>
>>><br>
>>>> lapw0 (18:54:43) 83.169u 1.176s 1:24.67 99.5%
0+0k 64496+52288io 88pf+0w<br>
>>>> lapw1 (18:56:07) 32.515u 0.242s 0:32.81 99.8%
0+0k 104+17936io 0pf+0w<br>
>>> error: command /home/yang/WIEN/lapw1 lapw1.def
failed<br>
>>><br>
>>>> stop error<br>
>>>
------------------------------------------------------------------<br>
>>> STDOUT<br>
>>><br>
>>> APW0 END<br>
>>> forrtl: severe (41): insufficient virtual memory<br>
>>> Image PC Routine Line Source<br>
>>> lapw1 000000000051868D Unknown Unknown Unknown<br>
>>> lapw1 0000000000517195 Unknown Unknown Unknown<br>
>>> lapw1 00000000004B8130 Unknown Unknown Unknown<br>
>>> lapw1 000000000047192A Unknown Unknown Unknown<br>
>>> lapw1 000000000049C395 Unknown Unknown Unknown<br>
>>> lapw1 000000000044E0FB Unknown Unknown Unknown<br>
>>> lapw1 0000000000412286 Unknown Unknown Unknown<br>
>>> lapw1 000000000040DF5D Unknown Unknown Unknown<br>
>>> lapw1 000000000043436C Unknown Unknown Unknown<br>
>>> lapw1 0000000000404ABC Unknown Unknown Unknown<br>
>>> libc.so.6 0000003462C1EA4D Unknown Unknown Unknown<br>
>>> lapw1 00000000004049B9 Unknown Unknown Unknown<br>
>>><br>
>>>> stop error<br>
>>> _______________________________________________<br>
>>> Wien mailing list<br>
>>> <a moz-do-not-send="true"
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
>>> <a moz-do-not-send="true"
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>>><br>
>>><br>
>><br>
>><br>
> <br>
</div>
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